| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2387163
Max Phase: Preclinical
Molecular Formula: C30H30F3N5O4
Molecular Weight: 581.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)N(c2cccc(C(=O)NCCN3CCOCC3)c2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
Standard InChI: InChI=1S/C30H30F3N5O4/c1-2-36-25-12-11-22(30(31,32)33)20-26(25)37(23-8-4-3-5-9-23)29(41)38(28(36)40)24-10-6-7-21(19-24)27(39)34-13-14-35-15-17-42-18-16-35/h3-12,19-20H,2,13-18H2,1H3,(H,34,39)
Standard InChI Key: IXCGDURZGVEKRZ-UHFFFAOYSA-N
Associated Targets(Human)
C8166 1658 Activities
Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Structural capsid protein 291 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 581.60 | Molecular Weight (Monoisotopic): 581.2250 | AlogP: 5.49 | #Rotatable Bonds: 7 |
| Polar Surface Area: 85.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.97 | CX LogP: 4.18 | CX LogD: 4.16 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.40 | Np Likeness Score: -1.60 |
References
| 1. Fader LD, Landry S, Morin S, Kawai SH, Bousquet Y, Hucke O, Goudreau N, Lemke CT, Bonneau P, Titolo S, Mason S, Simoneau B.. (2013) Optimization of a 1,5-dihydrobenzo[b][1,4]diazepine-2,4-dione series of HIV capsid assembly inhibitors 1: addressing configurational instability through scaffold modification., 23 (11): [PMID:23583513] [10.1016/j.bmcl.2013.03.073] |
Source
Source(1):